Chemoinformaics analysis of (E)-2-Methyl-2-butenyl acetate


Molecular Weight 128.171 nRot 2
Heavy Atom Molecular Weight 116.075 nRig 2
Exact Molecular Weight 128.084 nRing 0
Solubility: LogS -1.314 nHRing 0
Solubility: LogP 1.509 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 21.2955
nHD 0 BPOL 14.6425
QED 0.416
Synth 2.58
Natural Product Likeliness 1.634
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.369
MDCK 0.0000373
BBB 0.997
PPB 0.517021
VDSS 0.819
FU 0.705219
CYP1A2-inh 0.593
CYP1A2-sub 0.105
CYP2c19-inh 0.101
CYP2c19-sub 0.662
CYP2c9-inh 0.012
CYP2c9-sub 0.135
CYP2d6-inh 0.098
CYP2d6-sub 0.229
CYP3a4-inh 0.014
CYP3a4-sub 0.275
CL 8.669
T12 0.848
hERG 0.009
Ames 0.058
ROA 0.023
SkinSen 0.857
Carcinogencity 0.159
EI 0.993
Respiratory 0.075
NR-Aromatase 0.004
Antiviral No
Prediction 0.951486